Croatica Chemica Acta, Vol. 94 No. 2, 2021.
Original scientific paper
https://doi.org/10.5562/cca3863
Solubility of Bioactive Compounds from Mediterranean Plants in Natural Deep Eutectic Solvents Estimated by COSMO-RS Software
Marko Viskić
orcid.org/0000-0001-9503-8930
; Department of Chemistry, Faculty of Agriculture, University of Zagreb, Svetošimunska 25, 10000 Zagreb, Croatia
Njara Rakotomanomana
; INRA, GREEN Extraction Team, University of Avignon and the Vaucluse, 301 rue Baruch de Spinoza 84000 Avignon, France
Farid Chemat
; INRA, GREEN Extraction Team, University of Avignon and the Vaucluse, 301 rue Baruch de Spinoza 84000 Avignon, France
Anet Režek Jambrak
orcid.org/0000-0001-7676-6465
; Department of Food Engineering, Faculty of Food Technology and Biotechnology, Pierotti 6, 10000 Zagreb, Croatia
Abstract
Natural deep eutectic solvents (NADES) represent a promising group of green solvents employed for the extraction of bioactive compounds from medicinal plants. Due to the wide range of polarities of investigated solutes, and an outstanding number of combinations of NADES components, fine tuning and selection by software for modeling and evaluation of thermodynamic properties of solvents and solutes is a necessary step preceding the extraction from real samples. In this study, four hydrophilic NADES were chosen for the prediction of solubility of 19 bioactive compounds from Mediterranean plants, which was performed by COSMO-RS software. NADES structure optimization was performed by pseudocomponent approach and individual constituent approach. Change of hydrogen bond donor components of NADES did not show a significant influence on the solubility of screened solutes. According to both approaches, the investigated systems represent promising solvents for extraction of hydrophilic and moderately lipophilic flavonoids, terpenoids, and phenylpropanoids, while being unsuitable for extraction of the most lipophilic (logkow ≥ 4) natural products and compounds lacking polar functional groups due to the absence of sites participating in hydrogen bond formation.
Keywords
solubility prediction; NADES; mediterranean herbs; COSMO-RS; choline chloride; eutectic; extraction
Hrčak ID:
275097
URI
Publication date:
16.12.2021.
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